N-[2-[2-(hydroxymethyl)-4-pyridinyl]-5-(2-methoxyphenoxy)-6-(oxolan-2-ylmethoxy)pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide

C28H29N5O7S — CID 142092922

IUPACN-[2-[2-(hydroxymethyl)-4-pyridinyl]-5-(2-methoxyphenoxy)-6-(oxolan-2-ylmethoxy)pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(-c2ccnc(CO)c2)nc1OCC1CCCO1
InChIInChI=1S/C28H29N5O7S/c1-18-9-10-24(30-15-18)41(35,36)33-27-25(40-23-8-4-3-7-22(23)37-2)28(39-17-21-6-5-13-38-21)32-26(31-27)19-11-12-29-20(14-19)16-34/h3-4,7-12,14-15,21,34H,5-6,13,16-17H2,1-2H3,(H,31,32,33)
InChIKeyDAPVIMKGGFLAKU-UHFFFAOYSA-N
MW579.64 g/mol
LogP3.89
Rot. Bonds11

About N-[2-[2-(hydroxymethyl)-4-pyridinyl]-5-(2-methoxyphenoxy)-6-(oxolan-2-ylmethoxy)pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide

N-[2-[2-(hydroxymethyl)-4-pyridinyl]-5-(2-methoxyphenoxy)-6-(oxolan-2-ylmethoxy)pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide (PubChem CID 142092922) has the molecular formula C28H29N5O7S and a molecular weight of 579.64 g/mol. Its IUPAC name is N-[2-[2-(hydroxymethyl)-4-pyridinyl]-5-(2-methoxyphenoxy)-6-(oxolan-2-ylmethoxy)pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide.

Molecular Properties

Compound NameN-[2-[2-(hydroxymethyl)-4-pyridinyl]-5-(2-methoxyphenoxy)-6-(oxolan-2-ylmethoxy)pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide
PubChem CID142092922
Molecular FormulaC28H29N5O7S
Molecular Weight579.64 g/mol
Exact Mass579.18
IUPAC NameN-[2-[2-(hydroxymethyl)-4-pyridinyl]-5-(2-methoxyphenoxy)-6-(oxolan-2-ylmethoxy)pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(-c2ccnc(CO)c2)nc1OCC1CCCO1
InChIInChI=1S/C28H29N5O7S/c1-18-9-10-24(30-15-18)41(35,36)33-27-25(40-23-8-4-3-7-22(23)37-2)28(39-17-21-6-5-13-38-21)32-26(31-27)19-11-12-29-20(14-19)16-34/h3-4,7-12,14-15,21,34H,5-6,13,16-17H2,1-2H3,(H,31,32,33)
InChIKeyDAPVIMKGGFLAKU-UHFFFAOYSA-N
XLogP3.89
TPSA154.88 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.64
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

N-[5-(2-methoxyphenoxy)-6-(oxolan-2-ylmethoxy)-2-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-4-pyridinyl]pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide
CID 135890971
N-[5-(2-methoxyphenoxy)-2-(2-methyl-1-oxidopyridin-1-ium-4-yl)-6-(oxolan-2-ylmethoxy)pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide
CID 90955435
N-[6-methoxy-5-(2-methoxyphenoxy)-2-(2-methoxy-4-pyridinyl)pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide
CID 54011551
N'-hydroxy-4-[4-methoxy-5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]pyrimidin-2-yl]pyridine-2-carboximidamide
CID 135550517
2-hydroxyethyl 4-[4-methoxy-5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]pyrimidin-2-yl]pyridine-2-carboxylate
CID 54441379
N-[5-(2-methoxyphenoxy)-2-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-4-pyridinyl]-6-prop-2-enoxypyrimidin-4-yl]-5-methylpyridine-2-sulfonamide
CID 135543130
N-[5-(2-methoxyphenoxy)-6-[2-[(4-methylphenyl)sulfonylamino]ethoxy]-2-pyridin-4-ylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide
CID 18184249
N-[6-methoxy-5-(2-methylphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide
CID 71158041
N-[5-(2-methoxyphenoxy)-2-pyridin-4-yl-6-(4-pyrimidin-2-yloxybut-2-ynoxy)pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide
CID 10145604
N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide
CID 10205429
N-[6-methoxy-2-pyridin-4-yl-5-[2-(trideuteriomethoxy)phenoxy]pyrimidin-4-yl]-5-(trideuteriomethyl)pyridine-2-sulfonamide
CID 46185727
disodium;hydride;N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide
CID 173034252

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(hydroxymethyl)-4-pyridinyl]-5-(2-methoxyphenoxy)-6-(oxolan-2-ylmethoxy)pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide?
The IUPAC name of N-[2-[2-(hydroxymethyl)-4-pyridinyl]-5-(2-methoxyphenoxy)-6-(oxolan-2-ylmethoxy)pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide (CID 142092922) is N-[2-[2-(hydroxymethyl)-4-pyridinyl]-5-(2-methoxyphenoxy)-6-(oxolan-2-ylmethoxy)pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide.
What is the SMILES notation for N-[2-[2-(hydroxymethyl)-4-pyridinyl]-5-(2-methoxyphenoxy)-6-(oxolan-2-ylmethoxy)pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide?
The canonical SMILES for N-[2-[2-(hydroxymethyl)-4-pyridinyl]-5-(2-methoxyphenoxy)-6-(oxolan-2-ylmethoxy)pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide is COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(-c2ccnc(CO)c2)nc1OCC1CCCO1.
What is the InChIKey of N-[2-[2-(hydroxymethyl)-4-pyridinyl]-5-(2-methoxyphenoxy)-6-(oxolan-2-ylmethoxy)pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide?
The InChIKey is DAPVIMKGGFLAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O7S/c1-18-9-10-24(30-15-18)41(35,36)33-27-25(40-23-8-4-3-7-22(23)37-2)28(39-17-21-6-5-13-38-21)32-26(31-27)19-11-12-29-20(14-19)16-34/h3-4,7-12,14-15,21,34H,5-6,13,16-17H2,1-2H3,(H,31,32,33).
What are the key properties of N-[2-[2-(hydroxymethyl)-4-pyridinyl]-5-(2-methoxyphenoxy)-6-(oxolan-2-ylmethoxy)pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide?
N-[2-[2-(hydroxymethyl)-4-pyridinyl]-5-(2-methoxyphenoxy)-6-(oxolan-2-ylmethoxy)pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide has a molecular weight of 579.64 g/mol, XLogP of 3.89, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(hydroxymethyl)-4-pyridinyl]-5-(2-methoxyphenoxy)-6-(oxolan-2-ylmethoxy)pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide is sourced from PubChem (CID 142092922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).